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All results from a given calculation for CH2Cl2 (Methylene chloride)

using model chemistry: QCISD(T)/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/6-311G*
 hartrees
Energy at 0K-958.505976
Energy at 298.15K-958.508496
HF Energy-958.042653
Nuclear repulsion energy133.527549
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD(T)/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3115 2999        
2 A1 1483 1427        
3 A1 724 697        
4 A1 294 283        
5 A2 1224 1178        
6 B1 3191 3073        
7 B1 924 890        
8 B2 1353 1302        
9 B2 779 750        

Unscaled Zero Point Vibrational Energy (zpe) 6543.4 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 6300.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/6-311G*
ABC
1.07654 0.10818 0.10021

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.766
H2 -0.900 0.000 1.380
H3 0.900 0.000 1.380
Cl4 0.000 1.485 -0.216
Cl5 0.000 -1.485 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08921.08921.78021.7802
H21.08921.79912.35832.3583
H31.08921.79912.35832.3583
Cl41.78022.35832.35832.9696
Cl51.78022.35832.35832.9696

picture of Methylene chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.355 H2 C1 Cl4 108.122
H2 C1 Cl5 108.122 H3 C1 Cl4 108.122
H3 C1 Cl5 108.122 Cl4 C1 Cl5 113.039
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability